(6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone

C29H28FNO2 — CID 165164706

IUPAC(6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone
SMILESCC(C)(C)c1ccc2c(c1)C=CC1(Nc3ccc(C(=O)c4ccc(F)cc4)cc3C1(C)C)O2
InChIInChI=1S/C29H28FNO2/c1-27(2,3)21-9-13-25-19(16-21)14-15-29(33-25)28(4,5)23-17-20(8-12-24(23)31-29)26(32)18-6-10-22(30)11-7-18/h6-17,31H,1-5H3
InChIKeyFUFSFCZZDIFOJQ-UHFFFAOYSA-N
MW441.55 g/mol
LogP6.86
Rot. Bonds2

About (6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone

(6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone (PubChem CID 165164706) has the molecular formula C29H28FNO2 and a molecular weight of 441.55 g/mol. Its IUPAC name is (6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name(6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone
PubChem CID165164706
Molecular FormulaC29H28FNO2
Molecular Weight441.55 g/mol
Exact Mass441.21
IUPAC Name(6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone
SMILESCC(C)(C)c1ccc2c(c1)C=CC1(Nc3ccc(C(=O)c4ccc(F)cc4)cc3C1(C)C)O2
InChIInChI=1S/C29H28FNO2/c1-27(2,3)21-9-13-25-19(16-21)14-15-29(33-25)28(4,5)23-17-20(8-12-24(23)31-29)26(32)18-6-10-22(30)11-7-18/h6-17,31H,1-5H3
InChIKeyFUFSFCZZDIFOJQ-UHFFFAOYSA-N
XLogP6.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.55
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone?
The IUPAC name of (6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone (CID 165164706) is (6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone.
What is the SMILES notation for (6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone?
The canonical SMILES for (6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone is CC(C)(C)c1ccc2c(c1)C=CC1(Nc3ccc(C(=O)c4ccc(F)cc4)cc3C1(C)C)O2.
What is the InChIKey of (6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone?
The InChIKey is FUFSFCZZDIFOJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FNO2/c1-27(2,3)21-9-13-25-19(16-21)14-15-29(33-25)28(4,5)23-17-20(8-12-24(23)31-29)26(32)18-6-10-22(30)11-7-18/h6-17,31H,1-5H3.
What are the key properties of (6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone?
(6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone has a molecular weight of 441.55 g/mol, XLogP of 6.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6'-tert-butyl-3,3-dimethylspiro[1H-indole-2,2'-chromene]-5-yl)-(4-fluorophenyl)methanone is sourced from PubChem (CID 165164706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).